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Exchange energy density definitions from the optimized exchange-force, exemplified for non-relativistic Ne- and Ar-like atomic ions in the limit of large nuclear charge

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Abstract

An alternative exchange energy density (eed) in DFT is first proposed, depending on the optimized exchange force (OEF). It is evaluated using a numerical form of OEF for the non-relativistic Ne-like atomic ion series for atomic number Z = 92. Comparison is made with the Dirac form of eed available analytically. Related results are also presented for Ar-like atomic ions.

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Authors and Affiliations

  1. Abdus Salam International Centre for Theoretical Physics, Trieste, Belgium

    N. H. March

  2. Physics Department, University of Antwerp, Universiteitsplein 1, 2610, Antwerp, Belgium

    N. H. March

  3. Oxford University, Oxford, England

    N. H. March

  4. Chemistry Department, University of Antwerp, Universiteitsplein 1, 2610, Antwerp, Belgium

    A. Krishtal & C. Van Alsenoy

  5. Department of Applied Mathematics, University of Western Ontario, London, ON, Canada

    J. D. Talman

Authors
  1. N. H. March
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  2. A. Krishtal
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  3. C. Van Alsenoy
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  4. J. D. Talman
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Correspondence to A. Krishtal.

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March, N.H., Krishtal, A., Van Alsenoy, C. et al. Exchange energy density definitions from the optimized exchange-force, exemplified for non-relativistic Ne- and Ar-like atomic ions in the limit of large nuclear charge. J Math Chem 49, 335–341 (2011). https://doi.org/10.1007/s10910-010-9741-z

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  • DOI: https://doi.org/10.1007/s10910-010-9741-z

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